(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide

C17H25N3O2 — CID 95041605

IUPAC(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)N2CCC[C@@H](C)CC2)c1
InChIInChI=1S/C17H25N3O2/c1-13-5-4-9-20(10-8-13)17(22)19-12-14-6-3-7-15(11-14)16(21)18-2/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyVETALQISXVYRJG-CYBMUJFWSA-N
MW303.41 g/mol
LogP2.38
Rot. Bonds3

About (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide

(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide (PubChem CID 95041605) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide
PubChem CID95041605
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)N2CCC[C@@H](C)CC2)c1
InChIInChI=1S/C17H25N3O2/c1-13-5-4-9-20(10-8-13)17(22)19-12-14-6-3-7-15(11-14)16(21)18-2/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyVETALQISXVYRJG-CYBMUJFWSA-N
XLogP2.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63795102
3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817572
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
1-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 136524186
1-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-N-propan-2-ylcyclohexane-1,2-dicarboxamide
CID 165121814
3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111144242
N-butan-2-yl-3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111144045
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
N-[[3-(methylcarbamoyl)phenyl]methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55809558
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 50789043

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide?
The IUPAC name of (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide (CID 95041605) is (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide.
What is the SMILES notation for (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide?
The canonical SMILES for (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide is CNC(=O)c1cccc(CNC(=O)N2CCC[C@@H](C)CC2)c1.
What is the InChIKey of (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide?
The InChIKey is VETALQISXVYRJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-5-4-9-20(10-8-13)17(22)19-12-14-6-3-7-15(11-14)16(21)18-2/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H,18,21)(H,19,22)/t13-/m1/s1.
What are the key properties of (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide?
(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide is sourced from PubChem (CID 95041605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).